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Title: Pericyclic reaction benchmarks: hierarchical computations targeting CCSDT(Q)/CBS and analysis of DFT performance

Abstract

Hierarchical, convergent ab initio benchmark computations were performed followed by a systematic analysis of DFT performance for five pericyclic reactions comprising Diels-Alder, 1,3-dipolar cycloaddition, electrocyclic rearrangement, sigmatropic rearrangement, and double group transfer prototypes. Focal point analyses (FPA) extrapolating to the ab initio limit were executed via explicit quantum chemical computations with electron correlation treatments through CCSDT(Q) and correlation-consistent Gaussian basis sets up to aug'-cc-pV5Z. Optimized geometric structures and vibrational frequencies of all stationary points were obtained at the CCSD(T)/cc-pVTZ level of theory. The FPA reaction barriers and energies exhibit convergence to within a few tenths of a kcal mol–1. The FPA benchmarks were used to evaluate the performance of 60 density functionals (eight dispersion-corrected), covering the local-density approximation (LDA), generalized gradient approximations (GGAs), meta-GGAs, hybrids, meta-hybrids, double-hybrids, and range-separated hybrids. The meta-hybrid M06-2X functional provided the best overall performance [mean absolute error (MAE) of 1.1 kcal mol–1] followed closely by the double-hybrids B2K-PLYP, mPW2K-PLYP, and revDSD-PBEP86 [MAE of 1.4–1.5 kcal mol–1]. The regularly used GGA functional BP86 gave a higher MAE of 5.8 kcal mol–1, but it qualitatively described the trends in reaction barriers and energies. Importantly, we established that accurate yet efficient meta-hybrid or double-hybrid DFT potential energy surfacesmore » can be acquired based on geometries from the computationally efficient and robust BP86/DZP level.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [2]; ORCiD logo [1]; ORCiD logo [4]
+ Show Author Affiliations
  1. Department of Theoretical Chemistry, Amsterdam Institute of Molecular and Life Sciences (AIMMS), Amsterdam Center for Multiscale Modeling (ACMM), Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands
  2. Center for Computational Quantum Chemistry, University of Georgia, Athens, GA 30602, USA
  3. Center for Computational Quantum Chemistry, University of Georgia, Athens, GA 30602, USA, Allen Heritage Foundation, Dickson, TN 37055, USA
  4. Department of Theoretical Chemistry, Amsterdam Institute of Molecular and Life Sciences (AIMMS), Amsterdam Center for Multiscale Modeling (ACMM), Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands, Institute for Molecules and Materials (IMM), Radboud University, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands
Publication Date:
Research Org.:
Univ. of Florida, Gainesville, FL (United States); Univ. of Georgia, Athens, GA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1877452
Alternate Identifier(s):
OSTI ID: 1904398
Grant/Contract Number:  
SC0018164; SC0018412
Resource Type:
Published Article
Journal Name:
Physical Chemistry Chemical Physics. PCCP
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Volume: 24 Journal Issue: 30; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; Chemistry; Physics

Citation Formats

Vermeeren, Pascal, Dalla Tiezza, Marco, Wolf, Mark E., Lahm, Mitchell E., Allen, Wesley D., Schaefer, Henry F., Hamlin, Trevor A., and Bickelhaupt, F. Matthias. Pericyclic reaction benchmarks: hierarchical computations targeting CCSDT(Q)/CBS and analysis of DFT performance. United Kingdom: N. p., 2022. Web. doi:10.1039/D2CP02234F.
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Vermeeren, Pascal, Dalla Tiezza, Marco, Wolf, Mark E., Lahm, Mitchell E., Allen, Wesley D., Schaefer, Henry F., Hamlin, Trevor A., & Bickelhaupt, F. Matthias. Pericyclic reaction benchmarks: hierarchical computations targeting CCSDT(Q)/CBS and analysis of DFT performance. United Kingdom. https://doi.org/10.1039/D2CP02234F
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Vermeeren, Pascal, Dalla Tiezza, Marco, Wolf, Mark E., Lahm, Mitchell E., Allen, Wesley D., Schaefer, Henry F., Hamlin, Trevor A., and Bickelhaupt, F. Matthias. Wed . "Pericyclic reaction benchmarks: hierarchical computations targeting CCSDT(Q)/CBS and analysis of DFT performance". United Kingdom. https://doi.org/10.1039/D2CP02234F.
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@article{osti_1877452,
title = {Pericyclic reaction benchmarks: hierarchical computations targeting CCSDT(Q)/CBS and analysis of DFT performance},
author = {Vermeeren, Pascal and Dalla Tiezza, Marco and Wolf, Mark E. and Lahm, Mitchell E. and Allen, Wesley D. and Schaefer, Henry F. and Hamlin, Trevor A. and Bickelhaupt, F. Matthias},
abstractNote = {Hierarchical, convergent ab initio benchmark computations were performed followed by a systematic analysis of DFT performance for five pericyclic reactions comprising Diels-Alder, 1,3-dipolar cycloaddition, electrocyclic rearrangement, sigmatropic rearrangement, and double group transfer prototypes. Focal point analyses (FPA) extrapolating to the ab initio limit were executed via explicit quantum chemical computations with electron correlation treatments through CCSDT(Q) and correlation-consistent Gaussian basis sets up to aug'-cc-pV5Z. Optimized geometric structures and vibrational frequencies of all stationary points were obtained at the CCSD(T)/cc-pVTZ level of theory. The FPA reaction barriers and energies exhibit convergence to within a few tenths of a kcal mol–1. The FPA benchmarks were used to evaluate the performance of 60 density functionals (eight dispersion-corrected), covering the local-density approximation (LDA), generalized gradient approximations (GGAs), meta-GGAs, hybrids, meta-hybrids, double-hybrids, and range-separated hybrids. The meta-hybrid M06-2X functional provided the best overall performance [mean absolute error (MAE) of 1.1 kcal mol–1] followed closely by the double-hybrids B2K-PLYP, mPW2K-PLYP, and revDSD-PBEP86 [MAE of 1.4–1.5 kcal mol–1]. The regularly used GGA functional BP86 gave a higher MAE of 5.8 kcal mol–1, but it qualitatively described the trends in reaction barriers and energies. Importantly, we established that accurate yet efficient meta-hybrid or double-hybrid DFT potential energy surfaces can be acquired based on geometries from the computationally efficient and robust BP86/DZP level.},
doi = {10.1039/D2CP02234F},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = 30,
volume = 24,
place = {United Kingdom},
year = {Wed Aug 03 00:00:00 EDT 2022},
month = {Wed Aug 03 00:00:00 EDT 2022}
}
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  • DOI: 10.1021/acs.jpca.8b09862

Double Group Transfer Reactions: Role of Activation Strain and Aromaticity in Reaction Barriers
journal, December 2009

  • Fernández, Israel; Bickelhaupt, F.  Matthias; Cossío, Fernando P.
  • Chemistry - A European Journal, Vol. 15, Issue 47
  • DOI: 10.1002/chem.200902024

Left-right correlation energy
journal, March 2001

The Becke Fuzzy Cells Integration Scheme in the Amsterdam Density Functional Program Suite
journal, May 2013

  • Franchini, Mirko; Philipsen, Pierre Herman Theodoor; Visscher, Lucas
  • Journal of Computational Chemistry, Vol. 34, Issue 21
  • DOI: 10.1002/jcc.23323

Frontier molecular orbital theory of cycloaddition reactions
journal, November 1975

Basis-set convergence of correlated calculations on water
journal, June 1997

  • Helgaker, Trygve; Klopper, Wim; Koch, Henrik
  • The Journal of Chemical Physics, Vol. 106, Issue 23
  • DOI: 10.1063/1.473863

Toward subchemical accuracy in computational thermochemistry: Focal point analysis of the heat of formation of NCO and [H,N,C,O] isomers
journal, June 2004

  • Schuurman, Michael S.; Muir, Steven R.; Allen, Wesley D.
  • The Journal of Chemical Physics, Vol. 120, Issue 24
  • DOI: 10.1063/1.1707013
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